1,1-diphenyloctyl 2-formyloxy-2,2-diphenylacetate

C35H36O4 — CID 54062050

IUPAC1,1-diphenyloctyl 2-formyloxy-2,2-diphenylacetate
SMILESCCCCCCCC(OC(=O)C(OC=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H36O4/c1-2-3-4-5-18-27-34(29-19-10-6-11-20-29,30-21-12-7-13-22-30)39-33(37)35(38-28-36,31-23-14-8-15-24-31)32-25-16-9-17-26-32/h6-17,19-26,28H,2-5,18,27H2,1H3
InChIKeyVGBUGJSTRQFXRS-UHFFFAOYSA-N
MW520.67 g/mol
LogP7.95
Rot. Bonds14

About 1,1-diphenyloctyl 2-formyloxy-2,2-diphenylacetate

1,1-diphenyloctyl 2-formyloxy-2,2-diphenylacetate (PubChem CID 54062050) has the molecular formula C35H36O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 1,1-diphenyloctyl 2-formyloxy-2,2-diphenylacetate.

Molecular Properties

Compound Name1,1-diphenyloctyl 2-formyloxy-2,2-diphenylacetate
PubChem CID54062050
Molecular FormulaC35H36O4
Molecular Weight520.67 g/mol
Exact Mass520.26
IUPAC Name1,1-diphenyloctyl 2-formyloxy-2,2-diphenylacetate
SMILESCCCCCCCC(OC(=O)C(OC=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H36O4/c1-2-3-4-5-18-27-34(29-19-10-6-11-20-29,30-21-12-7-13-22-30)39-33(37)35(38-28-36,31-23-14-8-15-24-31)32-25-16-9-17-26-32/h6-17,19-26,28H,2-5,18,27H2,1H3
InChIKeyVGBUGJSTRQFXRS-UHFFFAOYSA-N
XLogP7.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1-ethoxy-1-phenyldecyl)benzene
CID 150440609
tris(1,1-diphenyltridecyl) phosphate
CID 87921329
2-(2-oxoethyl)-2-phenyltetradecanoic acid
CID 175108825
2-methyl-2-phenylicosaneperoxoic acid
CID 88610014
2-nonyl-2-phenylpropanedioic acid
CID 70554602
1,1-diphenylpropyl 3-formyloxy-3,3-diphenylpropanoate
CID 19753165
calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095
2-methyl-2-phenyldecanoic acid
CID 154177551
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829
2-methyl-2-phenylnonadecanoic acid
CID 140988291
2-methyl-2-phenylicosanal
CID 174730762
1,1-diphenyldodecan-1-amine
CID 19925745

Frequently Asked Questions

What is the IUPAC name of 1,1-diphenyloctyl 2-formyloxy-2,2-diphenylacetate?
The IUPAC name of 1,1-diphenyloctyl 2-formyloxy-2,2-diphenylacetate (CID 54062050) is 1,1-diphenyloctyl 2-formyloxy-2,2-diphenylacetate.
What is the SMILES notation for 1,1-diphenyloctyl 2-formyloxy-2,2-diphenylacetate?
The canonical SMILES for 1,1-diphenyloctyl 2-formyloxy-2,2-diphenylacetate is CCCCCCCC(OC(=O)C(OC=O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1-diphenyloctyl 2-formyloxy-2,2-diphenylacetate?
The InChIKey is VGBUGJSTRQFXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36O4/c1-2-3-4-5-18-27-34(29-19-10-6-11-20-29,30-21-12-7-13-22-30)39-33(37)35(38-28-36,31-23-14-8-15-24-31)32-25-16-9-17-26-32/h6-17,19-26,28H,2-5,18,27H2,1H3.
What are the key properties of 1,1-diphenyloctyl 2-formyloxy-2,2-diphenylacetate?
1,1-diphenyloctyl 2-formyloxy-2,2-diphenylacetate has a molecular weight of 520.67 g/mol, XLogP of 7.95, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenyloctyl 2-formyloxy-2,2-diphenylacetate is sourced from PubChem (CID 54062050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).